CID 179414

Details

• Internal ID: b12a4d5c-2ef6-465e-a893-f6ed598b370c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: hept-4-en-2-one
• SMILES (Canonical): CCC=CCC(=O)C
• SMILES (Isomeric): CCC=CCC(=O)C
• InChI: InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3
• InChI Key: VQKIKHHXFHNXJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O
• Molecular Weight: 112.17 g/mol
• Exact Mass: 112.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.74%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.39%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.88%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.27%	99.17%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 179414
• LOTUS: LTS0098783
• wikiData: Q105291335